N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol

C56H58F6N14O4 — CID 159678660

IUPACN-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1.CO
InChIInChI=1S/C28H28F3N7O2.C27H26F3N7O.CH4O/c1-3-24(40)32-19-6-4-5-18(15-19)28(30,31)25-21-9-10-38(17-39)26(21)35-27(34-25)33-20-7-8-23(22(29)16-20)37-13-11-36(2)12-14-37;1-3-23(38)32-18-6-4-5-17(15-18)27(29,30)24-20-9-10-31-25(20)35-26(34-24)33-19-7-8-22(21(28)16-19)37-13-11-36(2)12-14-37;1-2/h3-10,15-16,39H,1,11-14,17H2,2H3,(H,32,40)(H,33,34,35);3-10,15-16H,1,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);2H,1H3
InChIKeyMUXYYKGAXKZPCM-UHFFFAOYSA-N
MW1105.16 g/mol
LogP8.75
Rot. Bonds15

About N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol

N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol (PubChem CID 159678660) has the molecular formula C56H58F6N14O4 and a molecular weight of 1105.16 g/mol. Its IUPAC name is N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol.

Molecular Properties

Compound NameN-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
PubChem CID159678660
Molecular FormulaC56H58F6N14O4
Molecular Weight1105.16 g/mol
Exact Mass1104.47
IUPAC NameN-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1.CO
InChIInChI=1S/C28H28F3N7O2.C27H26F3N7O.CH4O/c1-3-24(40)32-19-6-4-5-18(15-19)28(30,31)25-21-9-10-38(17-39)26(21)35-27(34-25)33-20-7-8-23(22(29)16-20)37-13-11-36(2)12-14-37;1-3-23(38)32-18-6-4-5-17(15-18)27(29,30)24-20-9-10-31-25(20)35-26(34-24)33-19-7-8-22(21(28)16-19)37-13-11-36(2)12-14-37;1-2/h3-10,15-16,39H,1,11-14,17H2,2H3,(H,32,40)(H,33,34,35);3-10,15-16H,1,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);2H,1H3
InChIKeyMUXYYKGAXKZPCM-UHFFFAOYSA-N
XLogP8.75
TPSA207.96 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.16
LogP ≤ 58.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol with MolForge

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Related Compounds

N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
CID 138393376
N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162656290
1-(2-Fluoro-6-(pyrrolidin-1-yl)phenyl)-3-(3-(1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl)phenyl)urea
CID 67034280
N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 134456952
4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 90114236
US10844062, Example 59
CID 137200810
N-[(4-fluorophenyl)methyl]-4-[6-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114593
1-(5-(4-amino-7-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyr-imidin-5-yl)imidazo[1,2-a]-pyridin-8-yl)-3-(4-((4-methyl-piperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090761
1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide
CID 44622080
3-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl]imidazol-2-one
CID 51036738
1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl]imidazol-2-one
CID 67054817
3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl]imidazol-2-one
CID 67054822

Frequently Asked Questions

What is the IUPAC name of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The IUPAC name of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol (CID 159678660) is N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol.
What is the SMILES notation for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The canonical SMILES for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1.CO.
What is the InChIKey of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
The InChIKey is MUXYYKGAXKZPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2.C27H26F3N7O.CH4O/c1-3-24(40)32-19-6-4-5-18(15-19)28(30,31)25-21-9-10-38(17-39)26(21)35-27(34-25)33-20-7-8-23(22(29)16-20)37-13-11-36(2)12-14-37;1-3-23(38)32-18-6-4-5-17(15-18)27(29,30)24-20-9-10-31-25(20)35-26(34-24)33-19-7-8-22(21(28)16-19)37-13-11-36(2)12-14-37;1-2/h3-10,15-16,39H,1,11-14,17H2,2H3,(H,32,40)(H,33,34,35);3-10,15-16H,1,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);2H,1H3.
What are the key properties of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol?
N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol has a molecular weight of 1105.16 g/mol, XLogP of 8.75, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methanol is sourced from PubChem (CID 159678660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).